(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one

C23H28O4 — CID 511351

IUPAC(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one
SMILESCC(C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)C[C@@H](C)[C@H](C)[C@@H]3O
InChIInChI=1S/C23H28O4/c1-11(2)15-10-17(24)26-22-18-16(9-12(3)13(4)20(18)25)14-7-8-23(5,6)27-21(14)19(15)22/h7-8,10-13,20,25H,9H2,1-6H3/t12-,13+,20+/m1/s1
InChIKeyNFTWIFXCCDKVEO-UVARLRKDSA-N
MW368.47 g/mol
LogP4.96
Rot. Bonds1

About (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one

(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one (PubChem CID 511351) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one.

Molecular Properties

Compound Name(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one
PubChem CID511351
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one
SMILESCC(C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)C[C@@H](C)[C@H](C)[C@@H]3O
InChIInChI=1S/C23H28O4/c1-11(2)15-10-17(24)26-22-18-16(9-12(3)13(4)20(18)25)14-7-8-23(5,6)27-21(14)19(15)22/h7-8,10-13,20,25H,9H2,1-6H3/t12-,13+,20+/m1/s1
InChIKeyNFTWIFXCCDKVEO-UVARLRKDSA-N
XLogP4.96
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one with MolForge

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Related Compounds

(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 511352
12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one
CID 78187647
6-ethyl-10,10,16-trimethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 24807824
(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
CID 508025
8,8-dimethyl-4-propan-2-ylpyrano[2,3-f]chromen-2-one
CID 10825913
[(4R,5R,6R)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate
CID 10740404
(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one
CID 158010187
5-(4-methoxyphenyl)-2,2-dimethyl-10-propan-2-ylpyrano[2,3-f]chromen-8-one
CID 172877104
10,10-dimethyl-6,16-dipropyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 24806052
16-ethyl-10,10,17-trimethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 10293260
(10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one
CID 101226641
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5480987

Frequently Asked Questions

What is the IUPAC name of (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one?
The IUPAC name of (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one (CID 511351) is (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one.
What is the SMILES notation for (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one?
The canonical SMILES for (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one is CC(C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)C[C@@H](C)[C@H](C)[C@@H]3O.
What is the InChIKey of (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one?
The InChIKey is NFTWIFXCCDKVEO-UVARLRKDSA-N. The full InChI is InChI=1S/C23H28O4/c1-11(2)15-10-17(24)26-22-18-16(9-12(3)13(4)20(18)25)14-7-8-23(5,6)27-21(14)19(15)22/h7-8,10-13,20,25H,9H2,1-6H3/t12-,13+,20+/m1/s1.
What are the key properties of (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one?
(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one has a molecular weight of 368.47 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one is sourced from PubChem (CID 511351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).