(4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione

C20H26O4 — CID 53348461

IUPAC(4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione
SMILESCC(C)[C@H]1[C@H](O)C(=O)C2=C3OC(=O)C4=C3[C@@](C)(CCC4)CC[C@@]21C
InChIInChI=1S/C20H26O4/c1-10(2)12-15(21)16(22)14-17-13-11(18(23)24-17)6-5-7-19(13,3)8-9-20(12,14)4/h10,12,15,21H,5-9H2,1-4H3/t12-,15-,19-,20+/m0/s1
InChIKeySGKMFNFERJLICE-CCQDZNTNSA-N
MW330.42 g/mol
LogP3.30
Rot. Bonds1

About (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione

(4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione (PubChem CID 53348461) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione.

Molecular Properties

Compound Name(4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione
PubChem CID53348461
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione
SMILESCC(C)[C@H]1[C@H](O)C(=O)C2=C3OC(=O)C4=C3[C@@](C)(CCC4)CC[C@@]21C
InChIInChI=1S/C20H26O4/c1-10(2)12-15(21)16(22)14-17-13-11(18(23)24-17)6-5-7-19(13,3)8-9-20(12,14)4/h10,12,15,21H,5-9H2,1-4H3/t12-,15-,19-,20+/m0/s1
InChIKeySGKMFNFERJLICE-CCQDZNTNSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione with MolForge

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Related Compounds

[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate
CID 11984022
(3S,4R,5R,6R,9R,12S)-3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-14-one
CID 62707591
9-methyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,6,13(16)-tetraene-3,14-dione
CID 163166197
2,8-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[g]azulen-1-one
CID 73067246
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 10911884
3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-14-one
CID 162862061
(1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol
CID 101243398
palladium(2+);4,5,6,7-tetrahydro-2-benzofuran-1,3-dione;dichloride
CID 173401083
(1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one
CID 11483796
(2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
CID 162917366
2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
CID 162917365
5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid
CID 54433235

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione?
The IUPAC name of (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione (CID 53348461) is (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione.
What is the SMILES notation for (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione?
The canonical SMILES for (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione is CC(C)[C@H]1[C@H](O)C(=O)C2=C3OC(=O)C4=C3[C@@](C)(CCC4)CC[C@@]21C.
What is the InChIKey of (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione?
The InChIKey is SGKMFNFERJLICE-CCQDZNTNSA-N. The full InChI is InChI=1S/C20H26O4/c1-10(2)12-15(21)16(22)14-17-13-11(18(23)24-17)6-5-7-19(13,3)8-9-20(12,14)4/h10,12,15,21H,5-9H2,1-4H3/t12-,15-,19-,20+/m0/s1.
What are the key properties of (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione?
(4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione has a molecular weight of 330.42 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione is sourced from PubChem (CID 53348461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).