(2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol

C25H40O5 — CID 162918769

IUPAC(2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol
SMILESC=C1CC[C@@H]([C@H](CCC=C(C)C)CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C=C(C)CC[C@H]12
InChIInChI=1S/C25H40O5/c1-15(2)6-5-7-18(13-29-25-24(28)23(27)22(26)14-30-25)20-11-9-17(4)19-10-8-16(3)12-21(19)20/h6,12,18-28H,4-5,7-11,13-14H2,1-3H3/t18-,19-,20+,21-,22+,23-,24+,25+/m1/s1
InChIKeyYSKUIUKSUFDDDK-XNXWVKIKSA-N
MW420.59 g/mol
LogP3.74
Rot. Bonds7

About (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol

(2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol (PubChem CID 162918769) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol
PubChem CID162918769
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol
SMILESC=C1CC[C@@H]([C@H](CCC=C(C)C)CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C=C(C)CC[C@H]12
InChIInChI=1S/C25H40O5/c1-15(2)6-5-7-18(13-29-25-24(28)23(27)22(26)14-30-25)20-11-9-17(4)19-10-8-16(3)12-21(19)20/h6,12,18-28H,4-5,7-11,13-14H2,1-3H3/t18-,19-,20+,21-,22+,23-,24+,25+/m1/s1
InChIKeyYSKUIUKSUFDDDK-XNXWVKIKSA-N
XLogP3.74
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol (CID 162918769) is (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol is C=C1CC[C@@H]([C@H](CCC=C(C)C)CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C=C(C)CC[C@H]12.
What is the InChIKey of (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol?
The InChIKey is YSKUIUKSUFDDDK-XNXWVKIKSA-N. The full InChI is InChI=1S/C25H40O5/c1-15(2)6-5-7-18(13-29-25-24(28)23(27)22(26)14-30-25)20-11-9-17(4)19-10-8-16(3)12-21(19)20/h6,12,18-28H,4-5,7-11,13-14H2,1-3H3/t18-,19-,20+,21-,22+,23-,24+,25+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol?
(2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol has a molecular weight of 420.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[(2S)-2-[(1R,4aS,8aR)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-6-methylhept-5-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162918769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).