(3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one

C21H34O5 — CID 90815604

IUPAC(3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
SMILESC[C@@H]1[C@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@H]1OCCC1OCCCO1
InChIInChI=1S/C21H34O5/c1-13-15-5-8-21(3)9-6-16(14(2)18(21)19(15)26-20(13)22)23-12-7-17-24-10-4-11-25-17/h13-19H,4-12H2,1-3H3/t13-,14-,15-,16+,18-,19-,21-/m0/s1
InChIKeyRXZBEVFBUQFAFX-LVHCWHRNSA-N
MW366.50 g/mol
LogP3.55
Rot. Bonds4

About (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one

(3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one (PubChem CID 90815604) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
PubChem CID90815604
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
SMILESC[C@@H]1[C@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@H]1OCCC1OCCCO1
InChIInChI=1S/C21H34O5/c1-13-15-5-8-21(3)9-6-16(14(2)18(21)19(15)26-20(13)22)23-12-7-17-24-10-4-11-25-17/h13-19H,4-12H2,1-3H3/t13-,14-,15-,16+,18-,19-,21-/m0/s1
InChIKeyRXZBEVFBUQFAFX-LVHCWHRNSA-N
XLogP3.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one (CID 90815604) is (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one is C[C@@H]1[C@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@H]1OCCC1OCCCO1.
What is the InChIKey of (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is RXZBEVFBUQFAFX-LVHCWHRNSA-N. The full InChI is InChI=1S/C21H34O5/c1-13-15-5-8-21(3)9-6-16(14(2)18(21)19(15)26-20(13)22)23-12-7-17-24-10-4-11-25-17/h13-19H,4-12H2,1-3H3/t13-,14-,15-,16+,18-,19-,21-/m0/s1.
What are the key properties of (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one?
(3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 366.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 90815604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).