(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione

C22H30O6 — CID 45378682

IUPAC(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
SMILESC=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)[C@]1(CO)O[C@@H]1C2=O
InChIInChI=1S/C22H30O6/c1-12-5-6-14-19(2,10-23)7-4-8-20(14,3)13(12)9-21-15(25)18-22(11-24,28-18)16(26)17(21)27-21/h13-14,17-18,23-24H,1,4-11H2,2-3H3/t13-,14-,17+,18+,19-,20+,21-,22-/m0/s1
InChIKeyRAJKOLXLUKMCEK-DRLCVFDCSA-N
MW390.48 g/mol
LogP1.57
Rot. Bonds4

About (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione

(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione (PubChem CID 45378682) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione.

Molecular Properties

Compound Name(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
PubChem CID45378682
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
SMILESC=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)[C@]1(CO)O[C@@H]1C2=O
InChIInChI=1S/C22H30O6/c1-12-5-6-14-19(2,10-23)7-4-8-20(14,3)13(12)9-21-15(25)18-22(11-24,28-18)16(26)17(21)27-21/h13-14,17-18,23-24H,1,4-11H2,2-3H3/t13-,14-,17+,18+,19-,20+,21-,22-/m0/s1
InChIKeyRAJKOLXLUKMCEK-DRLCVFDCSA-N
XLogP1.57
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione?
The IUPAC name of (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione (CID 45378682) is (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione.
What is the SMILES notation for (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione?
The canonical SMILES for (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione is C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)[C@]1(CO)O[C@@H]1C2=O.
What is the InChIKey of (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione?
The InChIKey is RAJKOLXLUKMCEK-DRLCVFDCSA-N. The full InChI is InChI=1S/C22H30O6/c1-12-5-6-14-19(2,10-23)7-4-8-20(14,3)13(12)9-21-15(25)18-22(11-24,28-18)16(26)17(21)27-21/h13-14,17-18,23-24H,1,4-11H2,2-3H3/t13-,14-,17+,18+,19-,20+,21-,22-/m0/s1.
What are the key properties of (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione?
(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione has a molecular weight of 390.48 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione is sourced from PubChem (CID 45378682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).