(4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one

C22H34O7 — CID 118711162

IUPAC(4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one
SMILESC=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)[C@](O)(CO)[C@H](O)[C@H]1O
InChIInChI=1S/C22H34O7/c1-12-5-6-15-20(2,10-23)7-4-8-21(15,3)14(12)9-13-16(25)18(27)22(29,11-24)19(28)17(13)26/h14-16,18,23-27,29H,1,4-11H2,2-3H3/t14-,15-,16-,18+,20-,21+,22-/m0/s1
InChIKeyAOFSOKCCOSPZSP-PJJTYRBESA-N
MW410.51 g/mol
LogP0.99
Rot. Bonds4

About (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one

(4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one (PubChem CID 118711162) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one
PubChem CID118711162
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name(4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one
SMILESC=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)[C@](O)(CO)[C@H](O)[C@H]1O
InChIInChI=1S/C22H34O7/c1-12-5-6-15-20(2,10-23)7-4-8-21(15,3)14(12)9-13-16(25)18(27)22(29,11-24)19(28)17(13)26/h14-16,18,23-27,29H,1,4-11H2,2-3H3/t14-,15-,16-,18+,20-,21+,22-/m0/s1
InChIKeyAOFSOKCCOSPZSP-PJJTYRBESA-N
XLogP0.99
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 50.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one (CID 118711162) is (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one is C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)[C@](O)(CO)[C@H](O)[C@H]1O.
What is the InChIKey of (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one?
The InChIKey is AOFSOKCCOSPZSP-PJJTYRBESA-N. The full InChI is InChI=1S/C22H34O7/c1-12-5-6-15-20(2,10-23)7-4-8-21(15,3)14(12)9-13-16(25)18(27)22(29,11-24)19(28)17(13)26/h14-16,18,23-27,29H,1,4-11H2,2-3H3/t14-,15-,16-,18+,20-,21+,22-/m0/s1.
What are the key properties of (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one?
(4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one has a molecular weight of 410.51 g/mol, XLogP of 0.99, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,5,6-tetrahydroxy-6-(hydroxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 118711162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).