(4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione

C18H24O7S — CID 172916299

IUPAC(4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
SMILESC[C@H]1C[C@@H](S)CC(=O)[C@@H](O)[C@@H](O)CCCc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H24O7S/c1-9-5-12(26)8-15(22)17(23)13(20)4-2-3-10-6-11(19)7-14(21)16(10)18(24)25-9/h6-7,9,12-13,17,19-21,23,26H,2-5,8H2,1H3/t9-,12+,13-,17-/m0/s1
InChIKeyYCFFKQYTPDCVHB-KMLDAGGKSA-N
MW384.45 g/mol
LogP1.35
Rot. Bonds

About (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione

(4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione (PubChem CID 172916299) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione.

Molecular Properties

Compound Name(4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
PubChem CID172916299
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name(4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
SMILESC[C@H]1C[C@@H](S)CC(=O)[C@@H](O)[C@@H](O)CCCc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H24O7S/c1-9-5-12(26)8-15(22)17(23)13(20)4-2-3-10-6-11(19)7-14(21)16(10)18(24)25-9/h6-7,9,12-13,17,19-21,23,26H,2-5,8H2,1H3/t9-,12+,13-,17-/m0/s1
InChIKeyYCFFKQYTPDCVHB-KMLDAGGKSA-N
XLogP1.35
TPSA124.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione with MolForge

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Related Compounds

(6Z,9S,10S)-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 44597461
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550
(4S,6Z,9S,10S)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 58373428
(4S,6Z,9S,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 6918504
16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7-carbaldehyde
CID 56842251
(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
CID 44566247
(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 162912010
(6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione
CID 71273329
(4R,6R,8R,11E,13R)-13,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
CID 45273471
(4R,10E)-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione
CID 59743074
(4S,5R,6Z,10S)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 126636664

Frequently Asked Questions

What is the IUPAC name of (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione?
The IUPAC name of (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione (CID 172916299) is (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione.
What is the SMILES notation for (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione?
The canonical SMILES for (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione is C[C@H]1C[C@@H](S)CC(=O)[C@@H](O)[C@@H](O)CCCc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione?
The InChIKey is YCFFKQYTPDCVHB-KMLDAGGKSA-N. The full InChI is InChI=1S/C18H24O7S/c1-9-5-12(26)8-15(22)17(23)13(20)4-2-3-10-6-11(19)7-14(21)16(10)18(24)25-9/h6-7,9,12-13,17,19-21,23,26H,2-5,8H2,1H3/t9-,12+,13-,17-/m0/s1.
What are the key properties of (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione?
(4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione has a molecular weight of 384.45 g/mol, XLogP of 1.35, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione is sourced from PubChem (CID 172916299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).