trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol

C28H48O5 — CID 58673000

About trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol

trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol (PubChem CID 58673000) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol
• PubChem CID: 58673000
• Molecular Formula: C28H48O5
• Molecular Weight: 464.69 g/mol
• Exact Mass: 464.35
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol
• SMILES: COCC1(O)[C@H](O)CC(=C/C=C2\CCCC3(C)C2CCC3[C@H](C)CCCC(C)(C)O)C[C@H]1O
• InChI: InChI=1S/C28H48O5/c1-19(8-6-14-26(2,3)31)22-12-13-23-21(9-7-15-27(22,23)4)11-10-20-16-24(29)28(32,18-33-5)25(30)17-20/h10-11,19,22-25,29-32H,6-9,12-18H2,1-5H3/b20-10-,21-11+/t19-,22?,23?,24-,25-,27?,28?/m1/s1
• InChIKey: ITDXDKBBUUFLQL-ZOAZXCNCSA-N
• XLogP: 4.53
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.69
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol (CID 58673000) is trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol is COCC1(O)[C@H](O)CC(=C/C=C2\CCCC3(C)C2CCC3[C@H](C)CCCC(C)(C)O)C[C@H]1O.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol?

The InChIKey is ITDXDKBBUUFLQL-ZOAZXCNCSA-N. The full InChI is InChI=1S/C28H48O5/c1-19(8-6-14-26(2,3)31)22-12-13-23-21(9-7-15-27(22,23)4)11-10-20-16-24(29)28(32,18-33-5)25(30)17-20/h10-11,19,22-25,29-32H,6-9,12-18H2,1-5H3/b20-10-,21-11+/t19-,22?,23?,24-,25-,27?,28?/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol?

trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 464.69 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(methoxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 58673000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).