bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate

C30H48O10 — CID 139038171

IUPACbis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate
SMILESCC1(C)C[C@H]2[C@H](O)C3=C(C(=O)OC3)[C@](C)(CO)[C@H]2C1.CC1(C)C[C@H]2[C@H](O)C3=C(C(=O)OC3)[C@](C)(CO)[C@H]2C1.O.O
InChIInChI=1S/2C15H22O4.2H2O/c2*1-14(2)4-8-10(5-14)15(3,7-16)11-9(12(8)17)6-19-13(11)18;;/h2*8,10,12,16-17H,4-7H2,1-3H3;2*1H2/t2*8-,10+,12+,15-;;/m11../s1
InChIKeyMZSBINUJFADWOA-PWSDBMQKSA-N
MW568.70 g/mol
LogP0.88
Rot. Bonds2

About bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate

bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate (PubChem CID 139038171) has the molecular formula C30H48O10 and a molecular weight of 568.70 g/mol. Its IUPAC name is bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate.

Molecular Properties

Compound Namebis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate
PubChem CID139038171
Molecular FormulaC30H48O10
Molecular Weight568.70 g/mol
Exact Mass568.32
IUPAC Namebis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate
SMILESCC1(C)C[C@H]2[C@H](O)C3=C(C(=O)OC3)[C@](C)(CO)[C@H]2C1.CC1(C)C[C@H]2[C@H](O)C3=C(C(=O)OC3)[C@](C)(CO)[C@H]2C1.O.O
InChIInChI=1S/2C15H22O4.2H2O/c2*1-14(2)4-8-10(5-14)15(3,7-16)11-9(12(8)17)6-19-13(11)18;;/h2*8,10,12,16-17H,4-7H2,1-3H3;2*1H2/t2*8-,10+,12+,15-;;/m11../s1
InChIKeyMZSBINUJFADWOA-PWSDBMQKSA-N
XLogP0.88
TPSA196.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate with MolForge

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Related Compounds

(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
CID 10541840
(5S,5aS,8aR)-9-chloro-5-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 10062457
3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
CID 138989886
(5S,5aS,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 46934149
8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione
CID 76524607
(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one
CID 57404422
(1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
CID 38363298
(5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one
CID 163000598
4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
CID 14299935
(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
CID 129428969
(5R,5aR,8aR,9S,9aS)-9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one
CID 14109864
[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
CID 162898107

Frequently Asked Questions

What is the IUPAC name of bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate?
The IUPAC name of bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate (CID 139038171) is bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate.
What is the SMILES notation for bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate?
The canonical SMILES for bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate is CC1(C)C[C@H]2[C@H](O)C3=C(C(=O)OC3)[C@](C)(CO)[C@H]2C1.CC1(C)C[C@H]2[C@H](O)C3=C(C(=O)OC3)[C@](C)(CO)[C@H]2C1.O.O.
What is the InChIKey of bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate?
The InChIKey is MZSBINUJFADWOA-PWSDBMQKSA-N. The full InChI is InChI=1S/2C15H22O4.2H2O/c2*1-14(2)4-8-10(5-14)15(3,7-16)11-9(12(8)17)6-19-13(11)18;;/h2*8,10,12,16-17H,4-7H2,1-3H3;2*1H2/t2*8-,10+,12+,15-;;/m11../s1.
What are the key properties of bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate?
bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate has a molecular weight of 568.70 g/mol, XLogP of 0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate is sourced from PubChem (CID 139038171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).